1-[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-yl]sulfonylazepane

Systemtic Name: 1-[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-yl]sulfonylazepane Openeye Name: 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridyl]sulfonyl]azepane CAS Name: 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-3-pyridinyl]sulfonyl]azepane IUPAC Name: 1-[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-yl]sulfonylazepane Traditional Name: 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-3-pyridyl]sulfonyl]azepane Formula: C20H23N3O6S2 MolecularWeight: 465.54312

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C20H23N3O6S2/c24-23(25)17-9-15-12-28-14-29-20(15)16(10-17)13-30-19-6-5-18(11-21-19)31(26,27)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8,12-14H2